Geometry & MOs

Info

ID:	124996
PubChem CID:	50906697
Reduced:	ON3C21H23 (1)
Stoich.:	AB3C21D23 (1)
Weight, g/mol:	323.149458
ΔH_f, kcal/mol:	13.23
Dipole, Da:	1.07
IP(EA), eV:	-7.95(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S,4S)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2,4,6,8,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(N1)C=CC(=C2)N[C@H]([C@@H]3CCCCC3=O)C4=CC=NC=C4

DOS

IR

Vibrations